Structure Database (LMSD)

O O O
Common Name
2-Furanylmethyl butanoate
Systematic Name
furan-2-ylmethyl butanoate
Synonyms
LM ID
LMFA07010714
Formula
C9H12O3
Exact Mass
Calculate m/z
168.078645
Sum Composition
WE 9:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
IXISGRHWGVGCAK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
SMILES (Click to copy)
O(C(=O)CCC)CC1OC=CC=1

References

Other Databases

HMDB ID
HMDB0037729
CHEBI ID
168839
PubChem CID
61167

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 159.45
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.12
Molar Refractivity 43.41

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Updated at
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